N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 707477
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCn2nc(cc2)C)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C28H35N5O3/c1-21-9-16-33(30-21)17-12-27(34)32-14-10-23(11-15-32)26(19-22-6-4-8-25(18-22)36-3)31(2)28(35)24-7-5-13-29-20-24/h4-9,13,16,18,20,23,26H,10-12,14-15,17,19H2,1-3H3
• InChIKey: CUGMPMGGURJIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1478963
• LogD (pH = 7.4): 2.1538386
• Log P: 2.153915
• 摩尔折射率: 150.5074 cm^3
• 极化性: 53.278072 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.56
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8